MMsINC Database Search


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MMsINC code: MMs01029480

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S1CC(=O)N(c2cccnc12)CC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C17H17N3O2S/c1-11-5-3-6-12(2)16(11)19-14(21)9-20-13-7-4-8-18-17(13)23-10-15(20)22/h3-8H,9-10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.335 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.02171	SlogP: 2.77584	Reactive groups: 0

Topological Properties
Globularity: 0.107416	Sterimol/B1: 2.54308	Sterimol/B2: 3.6551	Sterimol/B3: 3.87925
Sterimol/B4: 7.14322	Sterimol/L: 14.2341

Surface and Volume Properties
Accessible surface: 533.516	Positive charged surface: 324.697	Negative charged surface: 208.818	Volume: 301
Hydrophobic surface: 405.157	Hydrophilic surface: 128.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.