MMsINC Database Search


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MMsINC code: MMs01489252

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(C(C(=O)NC(=O)N)C)C1=Nc2c(cccc2)C(=O)N1c1cccc(C)c1C

InChI:

InChI=1/C20H20N4O3S/c1-11-7-6-10-16(12(11)2)24-18(26)14-8-4-5-9-15(14)22-20(24)28-13(3)17(25)23-19(21)27/h4-10,13H,1-3H3,(H3,21,23,25,27)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0956 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -6.42585	SlogP: 3.26794	Reactive groups: 0

Topological Properties
Globularity: 0.136291	Sterimol/B1: 2.17961	Sterimol/B2: 2.5133	Sterimol/B3: 6.01526
Sterimol/B4: 11.367	Sterimol/L: 14.8562

Surface and Volume Properties
Accessible surface: 638.325	Positive charged surface: 367.758	Negative charged surface: 270.567	Volume: 362
Hydrophobic surface: 420.75	Hydrophilic surface: 217.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.