MMsINC Database Search


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MMsINC code: MMs01153977

Type: Neutral
Formula: C₂₃H₃₅N₃O₃S

SMILES:

S(=O)(=O)(N(C(CC)C)CC(=O)N(Cc1n(ccc1)C)CC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C23H35N3O3S/c1-7-20(5)26(30(28,29)22-12-10-19(4)11-13-22)17-23(27)25(15-18(2)3)16-21-9-8-14-24(21)6/h8-14,18,20H,7,15-17H2,1-6H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0717 kcal/mol

Physical Properties
Molecular Weight: 433.617 g/mol	logS: -3.68393	SlogP: 4.43312	Reactive groups: 0

Topological Properties
Globularity: 0.245788	Sterimol/B1: 4.29402	Sterimol/B2: 4.55182	Sterimol/B3: 6.17488
Sterimol/B4: 7.58991	Sterimol/L: 16.0089

Surface and Volume Properties
Accessible surface: 686.384	Positive charged surface: 444.066	Negative charged surface: 242.319	Volume: 437.25
Hydrophobic surface: 549.974	Hydrophilic surface: 136.41

Pharmacophoric Properties
Hydrogen bond donors: 0	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.