MMsINC Database Search


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MMsINC code: MMs01657213

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(Cc1ccccc1)CCNC(=O)CN1C(=O)C(=O)N(CC(C)C)C1=O

InChI:

InChI=1/C18H23N3O4S/c1-13(2)10-20-16(23)17(24)21(18(20)25)11-15(22)19-8-9-26-12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.675 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -3.97891	SlogP: 1.7492	Reactive groups: 0

Topological Properties
Globularity: 0.0258373	Sterimol/B1: 2.44164	Sterimol/B2: 3.3701	Sterimol/B3: 3.73808
Sterimol/B4: 6.69159	Sterimol/L: 22.234

Surface and Volume Properties
Accessible surface: 678.758	Positive charged surface: 421.801	Negative charged surface: 256.957	Volume: 354.375
Hydrophobic surface: 447.032	Hydrophilic surface: 231.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.