MMsINC Database Search


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MMsINC code: MMs00312303

Type: Neutral
Formula: C₁₉H₂₃N₅O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)c1nc2N(C)C(=O)N(C)C(=O)c2n1CC

InChI:

InChI=1/C19H23N5O3S/c1-5-12-7-9-13(10-8-12)20-14(25)11-28-18-21-16-15(24(18)6-2)17(26)23(4)19(27)22(16)3/h7-10H,5-6,11H2,1-4H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.379 kcal/mol

Physical Properties
Molecular Weight: 401.491 g/mol	logS: -5.62425	SlogP: 3.10437	Reactive groups: 0

Topological Properties
Globularity: 0.0210818	Sterimol/B1: 2.44216	Sterimol/B2: 4.11903	Sterimol/B3: 5.06591
Sterimol/B4: 6.3393	Sterimol/L: 21.4915

Surface and Volume Properties
Accessible surface: 688.807	Positive charged surface: 488.257	Negative charged surface: 200.55	Volume: 370.75
Hydrophobic surface: 488.724	Hydrophilic surface: 200.083

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.