MMsINC Database Search


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MMsINC code: MMs01509044

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)N1CCc2c1cccc2)C

InChI:

InChI=1/C21H20N2O3S/c1-27-13-11-18(21(26)22-12-10-14-6-2-5-9-17(14)22)23-19(24)15-7-3-4-8-16(15)20(23)25/h2-9,18H,10-13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.011 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.20269	SlogP: 2.99357	Reactive groups: 0

Topological Properties
Globularity: 0.103242	Sterimol/B1: 2.32549	Sterimol/B2: 2.8409	Sterimol/B3: 5.09101
Sterimol/B4: 10.0564	Sterimol/L: 16.1028

Surface and Volume Properties
Accessible surface: 630.759	Positive charged surface: 350.155	Negative charged surface: 280.604	Volume: 354.5
Hydrophobic surface: 517.152	Hydrophilic surface: 113.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.