MMsINC Database Search


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MMsINC code: MMs01059347

Type: Neutral
Formula: C₁₆H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)C(C(=O)NC)C)cc1

InChI:

InChI=1/C16H21N3O3S/c1-12(16(20)17-2)19-10-7-13-11-14(5-6-15(13)19)23(21,22)18-8-3-4-9-18/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2711 kcal/mol

Physical Properties
Molecular Weight: 335.428 g/mol	logS: -2.53451	SlogP: 1.8283	Reactive groups: 0

Topological Properties
Globularity: 0.0913416	Sterimol/B1: 2.0242	Sterimol/B2: 2.94744	Sterimol/B3: 5.56866
Sterimol/B4: 6.68145	Sterimol/L: 17.3792

Surface and Volume Properties
Accessible surface: 579.877	Positive charged surface: 383.911	Negative charged surface: 189.745	Volume: 310.125
Hydrophobic surface: 452.079	Hydrophilic surface: 127.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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.