MMsINC Database Search


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MMsINC code: MMs01277194

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S₂

SMILES:

S1CC(=O)N(CCNC(=O)CSc2nc3c(ccc(OC)c3)c(c2)C)C1=O

InChI:

InChI=1/C18H19N3O4S2/c1-11-7-16(20-14-8-12(25-2)3-4-13(11)14)26-9-15(22)19-5-6-21-17(23)10-27-18(21)24/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5653 kcal/mol

Physical Properties
Molecular Weight: 405.499 g/mol	logS: -5.65352	SlogP: 2.45552	Reactive groups: 0

Topological Properties
Globularity: 0.0191116	Sterimol/B1: 2.39803	Sterimol/B2: 3.70001	Sterimol/B3: 4.28978
Sterimol/B4: 9.47102	Sterimol/L: 19.6128

Surface and Volume Properties
Accessible surface: 668.647	Positive charged surface: 401.594	Negative charged surface: 261.743	Volume: 357.25
Hydrophobic surface: 426.566	Hydrophilic surface: 242.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.