MMsINC Database Search


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MMsINC code: MMs01505696

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C21H22N2O3S/c1-14-7-9-15(10-8-14)13-22-19(24)18(11-12-27-2)23-20(25)16-5-3-4-6-17(16)21(23)26/h3-10,18H,11-13H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4032 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.54277	SlogP: 3.29552	Reactive groups: 0

Topological Properties
Globularity: 0.0681371	Sterimol/B1: 4.01395	Sterimol/B2: 4.17196	Sterimol/B3: 4.49662
Sterimol/B4: 7.26223	Sterimol/L: 19.0121

Surface and Volume Properties
Accessible surface: 682.555	Positive charged surface: 380.733	Negative charged surface: 301.822	Volume: 366.125
Hydrophobic surface: 546.486	Hydrophilic surface: 136.069

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.