MMsINC Database Search


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MMsINC code: MMs01992425

Type: Neutral
Formula: C₁₄H₁₇N₃OS₂

SMILES:

S1C(C(=O)NC(C)c2ccccc2)=C(N)N(CC)C1=S

InChI:

InChI=1/C14H17N3OS2/c1-3-17-12(15)11(20-14(17)19)13(18)16-9(2)10-7-5-4-6-8-10/h4-9H,3,15H2,1-2H3,(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9443 kcal/mol

Physical Properties
Molecular Weight: 307.442 g/mol	logS: -4.70912	SlogP: 2.4407	Reactive groups: 0

Topological Properties
Globularity: 0.0561496	Sterimol/B1: 3.18471	Sterimol/B2: 3.81992	Sterimol/B3: 3.92875
Sterimol/B4: 5.63794	Sterimol/L: 16.2464

Surface and Volume Properties
Accessible surface: 530.284	Positive charged surface: 286.762	Negative charged surface: 243.522	Volume: 285.75
Hydrophobic surface: 311.029	Hydrophilic surface: 219.255

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