MMsINC Database Search


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MMsINC code: MMs01586511

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(CC(=O)NC(=O)NC)C1=Nc2c(cccc2)C(=O)N1c1c(cccc1C)C

InChI:

InChI=1/C20H20N4O3S/c1-12-7-6-8-13(2)17(12)24-18(26)14-9-4-5-10-15(14)22-20(24)28-11-16(25)23-19(27)21-3/h4-10H,11H2,1-3H3,(H2,21,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5032 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -5.6792	SlogP: 3.14014	Reactive groups: 0

Topological Properties
Globularity: 0.109108	Sterimol/B1: 2.24351	Sterimol/B2: 5.36827	Sterimol/B3: 7.26157
Sterimol/B4: 8.85439	Sterimol/L: 16.8458

Surface and Volume Properties
Accessible surface: 656.793	Positive charged surface: 414.723	Negative charged surface: 242.071	Volume: 364.25
Hydrophobic surface: 507.031	Hydrophilic surface: 149.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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.