MMsINC Database Search


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MMsINC code: MMs00235845

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H23N3O3S/c1-14-6-7-19-20(12-14)23-21(22-19)16-8-10-24(11-9-16)28(26,27)18-5-3-4-17(13-18)15(2)25/h3-7,12-13,16H,8-11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1234 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -4.59246	SlogP: 3.64222	Reactive groups: 0

Topological Properties
Globularity: 0.111047	Sterimol/B1: 3.8583	Sterimol/B2: 4.92366	Sterimol/B3: 4.94353
Sterimol/B4: 6.92091	Sterimol/L: 16.2938

Surface and Volume Properties
Accessible surface: 653.927	Positive charged surface: 383.117	Negative charged surface: 270.81	Volume: 369.375
Hydrophobic surface: 518.574	Hydrophilic surface: 135.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.