MMsINC Database Search


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MMsINC code: MMs01163403

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S1CC(=O)N(c2c1cccc2)CCC(=O)NC1CCCCNC1=O

InChI:

InChI=1/C17H21N3O3S/c21-15(19-12-5-3-4-9-18-17(12)23)8-10-20-13-6-1-2-7-14(13)24-11-16(20)22/h1-2,6-7,12H,3-5,8-11H2,(H,18,23)(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.162 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.63243	SlogP: 1.3003	Reactive groups: 0

Topological Properties
Globularity: 0.0905053	Sterimol/B1: 2.49417	Sterimol/B2: 4.05119	Sterimol/B3: 4.3462
Sterimol/B4: 7.51821	Sterimol/L: 14.9268

Surface and Volume Properties
Accessible surface: 572.033	Positive charged surface: 359.988	Negative charged surface: 212.045	Volume: 316.5
Hydrophobic surface: 405.704	Hydrophilic surface: 166.329

Pharmacophoric Properties
Hydrogen bond donors: 2	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.